tert-butyl N-[4-[(1-phenylpyrazol-3-yl)carbamoyl]phenyl]carbamate

C21H22N4O3 — CID 55547621

IUPACtert-butyl N-[4-[(1-phenylpyrazol-3-yl)carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2ccn(-c3ccccc3)n2)cc1
InChIInChI=1S/C21H22N4O3/c1-21(2,3)28-20(27)22-16-11-9-15(10-12-16)19(26)23-18-13-14-25(24-18)17-7-5-4-6-8-17/h4-14H,1-3H3,(H,22,27)(H,23,24,26)
InChIKeyZIZGZVOSILFRPL-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.47
Rot. Bonds4

About tert-butyl N-[4-[(1-phenylpyrazol-3-yl)carbamoyl]phenyl]carbamate

tert-butyl N-[4-[(1-phenylpyrazol-3-yl)carbamoyl]phenyl]carbamate (PubChem CID 55547621) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is tert-butyl N-[4-[(1-phenylpyrazol-3-yl)carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(1-phenylpyrazol-3-yl)carbamoyl]phenyl]carbamate
PubChem CID55547621
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Nametert-butyl N-[4-[(1-phenylpyrazol-3-yl)carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2ccn(-c3ccccc3)n2)cc1
InChIInChI=1S/C21H22N4O3/c1-21(2,3)28-20(27)22-16-11-9-15(10-12-16)19(26)23-18-13-14-25(24-18)17-7-5-4-6-8-17/h4-14H,1-3H3,(H,22,27)(H,23,24,26)
InChIKeyZIZGZVOSILFRPL-UHFFFAOYSA-N
XLogP4.47
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-[(1-phenylpyrazol-3-yl)carbamoyl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1-phenylpyrazol-3-yl)carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(1-phenylpyrazol-3-yl)carbamoyl]phenyl]carbamate (CID 55547621) is tert-butyl N-[4-[(1-phenylpyrazol-3-yl)carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(1-phenylpyrazol-3-yl)carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(1-phenylpyrazol-3-yl)carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2ccn(-c3ccccc3)n2)cc1.
What is the InChIKey of tert-butyl N-[4-[(1-phenylpyrazol-3-yl)carbamoyl]phenyl]carbamate?
The InChIKey is ZIZGZVOSILFRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-21(2,3)28-20(27)22-16-11-9-15(10-12-16)19(26)23-18-13-14-25(24-18)17-7-5-4-6-8-17/h4-14H,1-3H3,(H,22,27)(H,23,24,26).
What are the key properties of tert-butyl N-[4-[(1-phenylpyrazol-3-yl)carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[(1-phenylpyrazol-3-yl)carbamoyl]phenyl]carbamate has a molecular weight of 378.43 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1-phenylpyrazol-3-yl)carbamoyl]phenyl]carbamate is sourced from PubChem (CID 55547621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).